tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate

C38H54N4O6 — CID 11399665

IUPACtert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
SMILES[2H]c1c([2H])c([2H])c(C[C@H](C[C@H](O)CN2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)NC(C)(C)C)C(=O)N2[C@H]3c4ccccc4C[C@H]3OC2(C)C)c([2H])c1[2H]
InChIInChI=1S/C38H54N4O6/c1-36(2,3)39-33(44)30-24-41(35(46)48-37(4,5)6)19-18-40(30)23-28(43)21-27(20-25-14-10-9-11-15-25)34(45)42-32-29-17-13-12-16-26(29)22-31(32)47-38(42,7)8/h9-17,27-28,30-32,43H,18-24H2,1-8H3,(H,39,44)/t27-,28+,30+,31-,32+/m1/s1/i9D,10D,11D,14D,15D
InChIKeyLPZHMOKUXLYNNC-JEQYPFJRSA-N
MW667.90 g/mol
LogP4.69
Rot. Bonds8

About tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate (PubChem CID 11399665) has the molecular formula C38H54N4O6 and a molecular weight of 667.90 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
PubChem CID11399665
Molecular FormulaC38H54N4O6
Molecular Weight667.90 g/mol
Exact Mass667.44
IUPAC Nametert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
SMILES[2H]c1c([2H])c([2H])c(C[C@H](C[C@H](O)CN2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)NC(C)(C)C)C(=O)N2[C@H]3c4ccccc4C[C@H]3OC2(C)C)c([2H])c1[2H]
InChIInChI=1S/C38H54N4O6/c1-36(2,3)39-33(44)30-24-41(35(46)48-37(4,5)6)19-18-40(30)23-28(43)21-27(20-25-14-10-9-11-15-25)34(45)42-32-29-17-13-12-16-26(29)22-31(32)47-38(42,7)8/h9-17,27-28,30-32,43H,18-24H2,1-8H3,(H,39,44)/t27-,28+,30+,31-,32+/m1/s1/i9D,10D,11D,14D,15D
InChIKeyLPZHMOKUXLYNNC-JEQYPFJRSA-N
XLogP4.69
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.90
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate with MolForge

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Related Compounds

(2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
CID 15336558
(2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one
CID 59111624
tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 18665370
tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 15546771
benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate
CID 10306048
tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 18665371
(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide
CID 10283665
(2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
CID 10283327
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(5-phenyl-1,3-thiazol-2-yl)methyl]piperazine-2-carboxamide
CID 5480473
tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10479997
tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate
CID 142065820
phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10384999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate (CID 11399665) is tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate is [2H]c1c([2H])c([2H])c(C[C@H](C[C@H](O)CN2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)NC(C)(C)C)C(=O)N2[C@H]3c4ccccc4C[C@H]3OC2(C)C)c([2H])c1[2H].
What is the InChIKey of tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is LPZHMOKUXLYNNC-JEQYPFJRSA-N. The full InChI is InChI=1S/C38H54N4O6/c1-36(2,3)39-33(44)30-24-41(35(46)48-37(4,5)6)19-18-40(30)23-28(43)21-27(20-25-14-10-9-11-15-25)34(45)42-32-29-17-13-12-16-26(29)22-31(32)47-38(42,7)8/h9-17,27-28,30-32,43H,18-24H2,1-8H3,(H,39,44)/t27-,28+,30+,31-,32+/m1/s1/i9D,10D,11D,14D,15D.
What are the key properties of tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 667.90 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 11399665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).